5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C31H29F3N6O4 — CID 118390574

About 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390574) has the molecular formula C31H29F3N6O4 and a molecular weight of 606.61 g/mol. Its IUPAC name is 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390574
• Molecular Formula: C31H29F3N6O4
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.22
• IUPAC Name: 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CCCC4)c3)cc12
• InChI: InChI=1S/C31H29F3N6O4/c1-17-6-8-18(9-7-17)24-23(27(42)36-2)21-13-20(25(39-29(21)44-24)38-16-31(32,33)34)19-12-22(28(43-3)37-14-19)26(41)40-30(15-35)10-4-5-11-30/h6-9,12-14H,4-5,10-11,16H2,1-3H3,(H,36,42)(H,38,39)(H,40,41)
• InChIKey: QXJYXGWANWYIMQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390574) is 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC4(C#N)CCCC4)c3)cc12.

What is the InChIKey of 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is QXJYXGWANWYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O4/c1-17-6-8-18(9-7-17)24-23(27(42)36-2)21-13-20(25(39-29(21)44-24)38-16-31(32,33)34)19-12-22(28(43-3)37-14-19)26(41)40-30(15-35)10-4-5-11-30/h6-9,12-14H,4-5,10-11,16H2,1-3H3,(H,36,42)(H,38,39)(H,40,41).

What are the key properties of 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 606.61 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1-cyanocyclopentyl)carbamoyl]-6-methoxy-3-pyridinyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).